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MFCD09040735 molecular structure
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5-[(methylamino)methyl]pyrrolidin-2-one

ChemBase ID: 280131
Molecular Formular: C6H12N2O
Molecular Mass: 128.17228
Monoisotopic Mass: 128.09496301
SMILES and InChIs

SMILES:
N1C(=O)CCC1CNC
Canonical SMILES:
CNCC1CCC(=O)N1
InChI:
InChI=1S/C6H12N2O/c1-7-4-5-2-3-6(9)8-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey:
NKDYHCPYSXTJNL-UHFFFAOYSA-N

Cite this record

CBID:280131 http://www.chembase.cn/molecule-280131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(methylamino)methyl]pyrrolidin-2-one
IUPAC Traditional name
5-[(methylamino)methyl]pyrrolidin-2-one
Synonyms
5-[(methylamino)methyl]pyrrolidin-2-one
MDL Number
MFCD09040735
PubChem SID
180665662
PubChem CID
16228781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87204 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.778219  H Acceptors
H Donor LogD (pH = 5.5) -4.080949 
LogD (pH = 7.4) -3.1397867  Log P -0.88424563 
Molar Refractivity 34.6525 cm3 Polarizability 13.794192 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.112 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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